N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine

C19H16ClN3O2S — CID 2746853

IUPACN-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESClc1ccc(C=NNc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc1
InChIInChI=1S/C19H16ClN3O2S/c20-15-5-2-13(3-6-15)11-22-23-19-21-12-18(26-19)14-4-7-16-17(10-14)25-9-1-8-24-16/h2-7,10-12H,1,8-9H2,(H,21,23)
InChIKeyRWVQUZZQZCMHJZ-UHFFFAOYSA-N
MW385.88 g/mol
LogP5.07
Rot. Bonds4

About N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine

N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (PubChem CID 2746853) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
PubChem CID2746853
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC NameN-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESClc1ccc(C=NNc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc1
InChIInChI=1S/C19H16ClN3O2S/c20-15-5-2-13(3-6-15)11-22-23-19-21-12-18(26-19)14-4-7-16-17(10-14)25-9-1-8-24-16/h2-7,10-12H,1,8-9H2,(H,21,23)
InChIKeyRWVQUZZQZCMHJZ-UHFFFAOYSA-N
XLogP5.07
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.88
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 2746849
4-chloro-2-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]phenol
CID 137035036
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine
CID 168618421
2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628021
3-[2-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]-6-chlorochromen-2-one
CID 6074308
4-chloro-N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylideneamino]aniline
CID 3493540
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-chlorophenyl)-1,8-naphthyridin-2-amine
CID 11463797
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]ethanamine
CID 82302700
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 40650984
N-[(E)-(4-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 171978503
5-(4-bromophenyl)-N-[(Z)-furan-2-ylmethylideneamino]-1,3-thiazol-2-amine
CID 6324102
N-[(4-chlorophenyl)methylideneamino]-6-methyl-1,3-benzothiazol-2-amine
CID 91970272

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (CID 2746853) is N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is Clc1ccc(C=NNc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The InChIKey is RWVQUZZQZCMHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c20-15-5-2-13(3-6-15)11-22-23-19-21-12-18(26-19)14-4-7-16-17(10-14)25-9-1-8-24-16/h2-7,10-12H,1,8-9H2,(H,21,23).
What are the key properties of N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine has a molecular weight of 385.88 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylideneamino]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2746853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).