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

C30H32Cl2N4O2S2 — CID 43944761

IUPACN,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
SMILESC=CCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3cccc(Cl)c3n2CC=C)sc2cccc(Cl)c21
InChIInChI=1S/C30H32Cl2N4O2S2/c1-3-19-35-27-21(31)13-11-15-23(27)39-29(35)33-25(37)17-9-7-5-6-8-10-18-26(38)34-30-36(20-4-2)28-22(32)14-12-16-24(28)40-30/h3-4,11-16H,1-2,5-10,17-20H2/b33-29-,34-30-
InChIKeyZEDARMBLMAWWMJ-YIVISXGPSA-N
MW615.65 g/mol
LogP8.07
Rot. Bonds13

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

N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide (PubChem CID 43944761) has the molecular formula C30H32Cl2N4O2S2 and a molecular weight of 615.65 g/mol. Its IUPAC name is N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide.

Molecular Properties

Compound NameN,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
PubChem CID43944761
Molecular FormulaC30H32Cl2N4O2S2
Molecular Weight615.65 g/mol
Exact Mass614.13
IUPAC NameN,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
SMILESC=CCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3cccc(Cl)c3n2CC=C)sc2cccc(Cl)c21
InChIInChI=1S/C30H32Cl2N4O2S2/c1-3-19-35-27-21(31)13-11-15-23(27)39-29(35)33-25(37)17-9-7-5-6-8-10-18-26(38)34-30-36(20-4-2)28-22(32)14-12-16-24(28)40-30/h3-4,11-16H,1-2,5-10,17-20H2/b33-29-,34-30-
InChIKeyZEDARMBLMAWWMJ-YIVISXGPSA-N
XLogP8.07
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 58.07
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'}

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Related Compounds

N,N'-bis(4,5-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide
CID 43944756
2-(4-chlorophenoxy)-N-(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943994
N-(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,2-diphenylacetamide
CID 43944230
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 43944664
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-phenoxypropanamide
CID 43944046
methyl 2-(2-butanoylimino-4-chloro-1,3-benzothiazol-3-yl)acetate
CID 7153779
2-(2,5-dihydroxypyrrol-1-yl)-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 123982903
4-(4-chlorophenyl)sulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407737
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41087397
2,2-dimethyl-N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7152776
2-(2-fluorophenoxy)-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43943015

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide?
The IUPAC name of N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide (CID 43944761) is N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide.
What is the SMILES notation for N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide?
The canonical SMILES for N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide is C=CCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3cccc(Cl)c3n2CC=C)sc2cccc(Cl)c21.
What is the InChIKey of N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide?
The InChIKey is ZEDARMBLMAWWMJ-YIVISXGPSA-N. The full InChI is InChI=1S/C30H32Cl2N4O2S2/c1-3-19-35-27-21(31)13-11-15-23(27)39-29(35)33-25(37)17-9-7-5-6-8-10-18-26(38)34-30-36(20-4-2)28-22(32)14-12-16-24(28)40-30/h3-4,11-16H,1-2,5-10,17-20H2/b33-29-,34-30-.
What are the key properties of N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide?
N,N'-bis(4-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide has a molecular weight of 615.65 g/mol, XLogP of 8.07, 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-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)decanediamide is sourced from PubChem (CID 43944761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).