4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol

C25H21N3O3S — CID 135752356

IUPAC4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2c/c(=N\Nc3nc4ccccc4s3)c3c(C)cc(C)cc3o2)ccc1O
InChIInChI=1S/C25H21N3O3S/c1-14-10-15(2)24-18(27-28-25-26-17-6-4-5-7-23(17)32-25)13-20(31-22(24)11-14)16-8-9-19(29)21(12-16)30-3/h4-13,29H,1-3H3,(H,26,28)/b27-18+
InChIKeyNPZDJOXYMHPUPA-OVVQPSECSA-N
MW443.53 g/mol
LogP5.97
Rot. Bonds4

About 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol

4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol (PubChem CID 135752356) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol
PubChem CID135752356
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol
SMILESCOc1cc(-c2c/c(=N\Nc3nc4ccccc4s3)c3c(C)cc(C)cc3o2)ccc1O
InChIInChI=1S/C25H21N3O3S/c1-14-10-15(2)24-18(27-28-25-26-17-6-4-5-7-23(17)32-25)13-20(31-22(24)11-14)16-8-9-19(29)21(12-16)30-3/h4-13,29H,1-3H3,(H,26,28)/b27-18+
InChIKeyNPZDJOXYMHPUPA-OVVQPSECSA-N
XLogP5.97
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-5,7-dimethyl-4-(quinazolin-4-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
CID 135684360
4-[(4E)-5,7-dimethyl-4-(quinolin-1-ium-2-ylhydrazinylidene)chromen-2-yl]-2-methoxyphenol
CID 135615069
N-[(E)-(6,7-dimethyl-2-phenylchromen-4-ylidene)amino]-1,3-benzothiazol-2-amine
CID 6303725
(NE)-N-[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]hydroxylamine
CID 6871166
2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-phenylchromen-4-imine
CID 7729859
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
(E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(6-nitro-1,3-benzothiazol-2-yl)chromen-4-imine
CID 20998891
methyl 2-[(E)-[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 20998888
4-[(4E)-4-hydroxyimino-6,8-dimethylchromen-2-yl]-2-methoxyphenol
CID 135821399
2-[2-[[2-(3,4-dimethoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]ethoxy]ethanol
CID 7729855
(E)-2-(3,4-dimethoxyphenyl)-5,7-dimethyl-N-(1,3-thiazol-2-yl)chromen-4-imine
CID 20998887
2-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-5,7-dimethylchromen-4-imine
CID 7729878

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol?
The IUPAC name of 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol (CID 135752356) is 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol is COc1cc(-c2c/c(=N\Nc3nc4ccccc4s3)c3c(C)cc(C)cc3o2)ccc1O.
What is the InChIKey of 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol?
The InChIKey is NPZDJOXYMHPUPA-OVVQPSECSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-14-10-15(2)24-18(27-28-25-26-17-6-4-5-7-23(17)32-25)13-20(31-22(24)11-14)16-8-9-19(29)21(12-16)30-3/h4-13,29H,1-3H3,(H,26,28)/b27-18+.
What are the key properties of 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol?
4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol has a molecular weight of 443.53 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-(1,3-benzothiazol-2-ylhydrazinylidene)-5,7-dimethylchromen-2-yl]-2-methoxyphenol is sourced from PubChem (CID 135752356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).