2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid

C27H23N3O3S — CID 134391402

IUPAC2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H23N3O3S/c1-3-30(4-2)16-13-14-19-21(15-16)33-25(28)24(26-29-20-11-7-8-12-22(20)34-26)23(19)17-9-5-6-10-18(17)27(31)32/h5-15,28H,3-4H2,1-2H3,(H,31,32)/b28-25-
InChIKeyIDYFTODKVOSLKS-FVDSYPCUSA-N
MW469.57 g/mol
LogP6.40
Rot. Bonds6

About 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid

2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid (PubChem CID 134391402) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid
PubChem CID134391402
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid
SMILES[H]/N=c1\oc2cc(N(CC)CC)ccc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1
InChIInChI=1S/C27H23N3O3S/c1-3-30(4-2)16-13-14-19-21(15-16)33-25(28)24(26-29-20-11-7-8-12-22(20)34-26)23(19)17-9-5-6-10-18(17)27(31)32/h5-15,28H,3-4H2,1-2H3,(H,31,32)/b28-25-
InChIKeyIDYFTODKVOSLKS-FVDSYPCUSA-N
XLogP6.40
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid (CID 134391402) is 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid is [H]/N=c1\oc2cc(N(CC)CC)ccc2c(-c2ccccc2C(=O)O)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid?
The InChIKey is IDYFTODKVOSLKS-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-3-30(4-2)16-13-14-19-21(15-16)33-25(28)24(26-29-20-11-7-8-12-22(20)34-26)23(19)17-9-5-6-10-18(17)27(31)32/h5-15,28H,3-4H2,1-2H3,(H,31,32)/b28-25-.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid?
2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid has a molecular weight of 469.57 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2-iminochromen-4-yl]benzoic acid is sourced from PubChem (CID 134391402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).