N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide

C30H30Cl4N4O2S2 — CID 43944756

IUPACN,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
SMILESC=CCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC=C)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C30H30Cl4N4O2S2/c1-3-17-37-27-21(15-13-19(31)25(27)33)41-29(37)35-23(39)11-9-7-5-6-8-10-12-24(40)36-30-38(18-4-2)28-22(42-30)16-14-20(32)26(28)34/h3-4,13-16H,1-2,5-12,17-18H2/b35-29-,36-30-
InChIKeyZPFPDEHUJYOYLQ-YSVNBZGQSA-N
MW684.54 g/mol
LogP9.38
Rot. Bonds13

About N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide

N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide (PubChem CID 43944756) has the molecular formula C30H30Cl4N4O2S2 and a molecular weight of 684.54 g/mol. Its IUPAC name is N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide.

Molecular Properties

Compound NameN,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
PubChem CID43944756
Molecular FormulaC30H30Cl4N4O2S2
Molecular Weight684.54 g/mol
Exact Mass682.06
IUPAC NameN,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
SMILESC=CCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC=C)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C30H30Cl4N4O2S2/c1-3-17-37-27-21(15-13-19(31)25(27)33)41-29(37)35-23(39)11-9-7-5-6-8-10-12-24(40)36-30-38(18-4-2)28-22(42-30)16-14-20(32)26(28)34/h3-4,13-16H,1-2,5-12,17-18H2/b35-29-,36-30-
InChIKeyZPFPDEHUJYOYLQ-YSVNBZGQSA-N
XLogP9.38
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.54
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 43944761
N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939001
N-(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43944611
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 43944046
N-(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43944504
4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407737
N,N'-bis[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939553
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 43944664
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
2-(4-chlorophenoxy)-N-(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943994
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087273
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3,4,5-triethoxybenzamide
CID 43944491

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide?
The IUPAC name of N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide (CID 43944756) is N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide.
What is the SMILES notation for N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide?
The canonical SMILES for N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide is C=CCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3ccc(Cl)c(Cl)c3n2CC=C)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide?
The InChIKey is ZPFPDEHUJYOYLQ-YSVNBZGQSA-N. The full InChI is InChI=1S/C30H30Cl4N4O2S2/c1-3-17-37-27-21(15-13-19(31)25(27)33)41-29(37)35-23(39)11-9-7-5-6-8-10-12-24(40)36-30-38(18-4-2)28-22(42-30)16-14-20(32)26(28)34/h3-4,13-16H,1-2,5-12,17-18H2/b35-29-,36-30-.
What are the key properties of N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide?
N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide has a molecular weight of 684.54 g/mol, XLogP of 9.38, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide is sourced from PubChem (CID 43944756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).