N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide

C28H32Cl2N4O2S2 — CID 4289489

IUPACN,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
SMILESCCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3cc(Cl)ccc3n2CC)sc2cc(Cl)ccc21
InChIInChI=1S/C28H32Cl2N4O2S2/c1-3-33-21-15-13-19(29)17-23(21)37-27(33)31-25(35)11-9-7-5-6-8-10-12-26(36)32-28-34(4-2)22-16-14-20(30)18-24(22)38-28/h13-18H,3-12H2,1-2H3/b31-27-,32-28-
InChIKeyQFZMLFHKZJXLMR-YDWWYXFJSA-N
MW591.63 g/mol
LogP7.74
Rot. Bonds11

About N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide

N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide (PubChem CID 4289489) has the molecular formula C28H32Cl2N4O2S2 and a molecular weight of 591.63 g/mol. Its IUPAC name is N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide.

Molecular Properties

Compound NameN,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
PubChem CID4289489
Molecular FormulaC28H32Cl2N4O2S2
Molecular Weight591.63 g/mol
Exact Mass590.13
IUPAC NameN,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide
SMILESCCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3cc(Cl)ccc3n2CC)sc2cc(Cl)ccc21
InChIInChI=1S/C28H32Cl2N4O2S2/c1-3-33-21-15-13-19(29)17-23(21)37-27(33)31-25(35)11-9-7-5-6-8-10-12-26(36)32-28-34(4-2)22-16-14-20(30)18-24(22)38-28/h13-18H,3-12H2,1-2H3/b31-27-,32-28-
InChIKeyQFZMLFHKZJXLMR-YDWWYXFJSA-N
XLogP7.74
TPSA68.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)nonanediamide
CID 4051538
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 3462020
ethyl 3-(6-chloro-2-pentanoylimino-1,3-benzothiazol-3-yl)propanoate
CID 8612644
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 5185835
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxy-5-methylphenyl)acetamide
CID 16912954
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
6-[(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]pyridine-2-carbonyl chloride
CID 3339479
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 4186877
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4058730
N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 3453349
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide?
The IUPAC name of N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide (CID 4289489) is N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide.
What is the SMILES notation for N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide?
The canonical SMILES for N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide is CCn1/c(=N/C(=O)CCCCCCCCC(=O)/N=c2\sc3cc(Cl)ccc3n2CC)sc2cc(Cl)ccc21.
What is the InChIKey of N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide?
The InChIKey is QFZMLFHKZJXLMR-YDWWYXFJSA-N. The full InChI is InChI=1S/C28H32Cl2N4O2S2/c1-3-33-21-15-13-19(29)17-23(21)37-27(33)31-25(35)11-9-7-5-6-8-10-12-26(36)32-28-34(4-2)22-16-14-20(30)18-24(22)38-28/h13-18H,3-12H2,1-2H3/b31-27-,32-28-.
What are the key properties of N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide?
N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide has a molecular weight of 591.63 g/mol, XLogP of 7.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)decanediamide is sourced from PubChem (CID 4289489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).