2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid

C21H20ClNO4S2 — CID 34047768

IUPAC2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
SMILESCCCOc1c(Cl)cc(/C=C(\SCC(=O)O)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H20ClNO4S2/c1-3-8-27-20-14(22)9-13(10-16(20)26-2)11-18(28-12-19(24)25)21-23-15-6-4-5-7-17(15)29-21/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/b18-11-
InChIKeyLGZMJZZLEBVZAS-WQRHYEAKSA-N
MW449.98 g/mol
LogP6.06
Rot. Bonds9

About 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid

2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid (PubChem CID 34047768) has the molecular formula C21H20ClNO4S2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
PubChem CID34047768
Molecular FormulaC21H20ClNO4S2
Molecular Weight449.98 g/mol
Exact Mass449.05
IUPAC Name2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid
SMILESCCCOc1c(Cl)cc(/C=C(\SCC(=O)O)c2nc3ccccc3s2)cc1OC
InChIInChI=1S/C21H20ClNO4S2/c1-3-8-27-20-14(22)9-13(10-16(20)26-2)11-18(28-12-19(24)25)21-23-15-6-4-5-7-17(15)29-21/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/b18-11-
InChIKeyLGZMJZZLEBVZAS-WQRHYEAKSA-N
XLogP6.06
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid with MolForge

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Related Compounds

(Z)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoic acid
CID 92931459
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 26419183
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]sulfanylacetic acid
CID 55665664
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]sulfanylacetic acid
CID 9035898
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(Z)-4-(1,3-benzothiazol-2-yl)-5-(3-methoxy-4-propoxyphenyl)pent-4-enoic acid
CID 92945343
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)but-3-enoate
CID 8023383
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-methoxy-4-prop-2-enoxyphenyl)ethenyl]sulfanylacetate
CID 9035959
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)but-3-enoate
CID 8862877

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid (CID 34047768) is 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid is CCCOc1c(Cl)cc(/C=C(\SCC(=O)O)c2nc3ccccc3s2)cc1OC.
What is the InChIKey of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid?
The InChIKey is LGZMJZZLEBVZAS-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H20ClNO4S2/c1-3-8-27-20-14(22)9-13(10-16(20)26-2)11-18(28-12-19(24)25)21-23-15-6-4-5-7-17(15)29-21/h4-7,9-11H,3,8,12H2,1-2H3,(H,24,25)/b18-11-.
What are the key properties of 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid?
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid has a molecular weight of 449.98 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(3-chloro-5-methoxy-4-propoxyphenyl)ethenyl]sulfanylacetic acid is sourced from PubChem (CID 34047768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).