2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate

C30H28ClN3O4S — CID 59112754

IUPAC2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate
SMILESCC(/C=C1\Oc2ccc(Cl)cc2N1C)=C\c1oc2ccc(-c3ccc(N(C)C(CS)C(=O)[O-])cc3)cc2[n+]1C
InChIInChI=1S/C30H28ClN3O4S/c1-18(14-29-34(4)24-16-21(31)8-12-27(24)38-29)13-28-33(3)23-15-20(7-11-26(23)37-28)19-5-9-22(10-6-19)32(2)25(17-39)30(35)36/h5-16,25H,17H2,1-4H3,(H-,35,36,39)
InChIKeyWMGULRUUHMURRC-UHFFFAOYSA-N
MW562.09 g/mol
LogP4.84
Rot. Bonds7

About 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate

2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate (PubChem CID 59112754) has the molecular formula C30H28ClN3O4S and a molecular weight of 562.09 g/mol. Its IUPAC name is 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate
PubChem CID59112754
Molecular FormulaC30H28ClN3O4S
Molecular Weight562.09 g/mol
Exact Mass561.15
IUPAC Name2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate
SMILESCC(/C=C1\Oc2ccc(Cl)cc2N1C)=C\c1oc2ccc(-c3ccc(N(C)C(CS)C(=O)[O-])cc3)cc2[n+]1C
InChIInChI=1S/C30H28ClN3O4S/c1-18(14-29-34(4)24-16-21(31)8-12-27(24)38-29)13-28-33(3)23-15-20(7-11-26(23)37-28)19-5-9-22(10-6-19)32(2)25(17-39)30(35)36/h5-16,25H,17H2,1-4H3,(H-,35,36,39)
InChIKeyWMGULRUUHMURRC-UHFFFAOYSA-N
XLogP4.84
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.09
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2E)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-3-methyl-1,3-benzoxazole
CID 177469071
3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 72509078
sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 90474639
2-[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)methyl]butyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonic acid
CID 59120202
(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide
CID 158733359
5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole
CID 143013966
(2E)-3-methyl-2-[(2Z)-2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole
CID 91035053
3-[5-chloro-2-[2-[(5-chloro-3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59920674
sodium 2-[5-chloro-2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]acetate
CID 59895694
3-[2-[2-methyl-3-[3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 3148625
3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 73192120
3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium
CID 91506198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate?
The IUPAC name of 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate (CID 59112754) is 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate.
What is the SMILES notation for 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate?
The canonical SMILES for 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate is CC(/C=C1\Oc2ccc(Cl)cc2N1C)=C\c1oc2ccc(-c3ccc(N(C)C(CS)C(=O)[O-])cc3)cc2[n+]1C.
What is the InChIKey of 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate?
The InChIKey is WMGULRUUHMURRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4S/c1-18(14-29-34(4)24-16-21(31)8-12-27(24)38-29)13-28-33(3)23-15-20(7-11-26(23)37-28)19-5-9-22(10-6-19)32(2)25(17-39)30(35)36/h5-16,25H,17H2,1-4H3,(H-,35,36,39).
What are the key properties of 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate?
2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate has a molecular weight of 562.09 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(E,3Z)-3-(5-chloro-3-methyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium-5-yl]-N-methylanilino]-3-sulfanylpropanoate is sourced from PubChem (CID 59112754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).