N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide

C26H22N2O4S — CID 43979595

IUPACN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C26H22N2O4S/c1-4-13-28-18-14-21(30-2)22(31-3)15-23(18)33-26(28)27-25(29)24-16-9-5-7-11-19(16)32-20-12-8-6-10-17(20)24/h4-12,14-15,24H,1,13H2,2-3H3/b27-26-
InChIKeyGLKGGGGBMZFMDX-RQZHXJHFSA-N
MW458.54 g/mol
LogP5.27
Rot. Bonds5

About N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide (PubChem CID 43979595) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
PubChem CID43979595
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
SMILESC=CCn1/c(=N/C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C26H22N2O4S/c1-4-13-28-18-14-21(30-2)22(31-3)15-23(18)33-26(28)27-25(29)24-16-9-5-7-11-19(16)32-20-12-8-6-10-17(20)24/h4-12,14-15,24H,1,13H2,2-3H3/b27-26-
InChIKeyGLKGGGGBMZFMDX-RQZHXJHFSA-N
XLogP5.27
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-prop-2-enyl-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazole-6-carboxylate
CID 43942617
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43945499
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40508949
methyl 2-[6-methoxy-2-(9H-xanthene-9-carbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940025
methyl 2-[6-(9H-xanthene-9-carbonylimino)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 43940217
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 40694778
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-7-methoxy-1-benzofuran-2-carboxamide
CID 40889710
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(3-methoxyphenoxy)acetamide
CID 43979566
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide
CID 43944971
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 18572808
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 40951542

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide (CID 43979595) is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide is C=CCn1/c(=N/C(=O)C2c3ccccc3Oc3ccccc32)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide?
The InChIKey is GLKGGGGBMZFMDX-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-4-13-28-18-14-21(30-2)22(31-3)15-23(18)33-26(28)27-25(29)24-16-9-5-7-11-19(16)32-20-12-8-6-10-17(20)24/h4-12,14-15,24H,1,13H2,2-3H3/b27-26-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide?
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43979595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).