(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide

C17H13ClN6O2 — CID 172978990

IUPAC(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2oc(-c3ccc(OC)c(Cl)c3)nc2c1
InChIInChI=1S/C17H13ClN6O2/c1-25-14-4-2-9(6-11(14)18)17-22-12-7-10(3-5-15(12)26-17)23-24-13(8-19)16(20)21/h2-7,23H,1H3,(H3,20,21)/b24-13+
InChIKeyHJYXXZPOGZHISK-ZMOGYAJESA-N
MW368.78 g/mol
LogP3.38
Rot. Bonds5

About (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide (PubChem CID 172978990) has the molecular formula C17H13ClN6O2 and a molecular weight of 368.78 g/mol. Its IUPAC name is (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
PubChem CID172978990
Molecular FormulaC17H13ClN6O2
Molecular Weight368.78 g/mol
Exact Mass368.08
IUPAC Name(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2oc(-c3ccc(OC)c(Cl)c3)nc2c1
InChIInChI=1S/C17H13ClN6O2/c1-25-14-4-2-9(6-11(14)18)17-22-12-7-10(3-5-15(12)26-17)23-24-13(8-19)16(20)21/h2-7,23H,1H3,(H3,20,21)/b24-13+
InChIKeyHJYXXZPOGZHISK-ZMOGYAJESA-N
XLogP3.38
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978735
2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168609432
N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880667
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979644
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-[4-(1,3-benzoxazol-4-yloxy)-3-chloroanilino]-2-iminoethanimidoyl cyanide
CID 172979436
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 21212589

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide (CID 172978990) is (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2oc(-c3ccc(OC)c(Cl)c3)nc2c1.
What is the InChIKey of (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The InChIKey is HJYXXZPOGZHISK-ZMOGYAJESA-N. The full InChI is InChI=1S/C17H13ClN6O2/c1-25-14-4-2-9(6-11(14)18)17-22-12-7-10(3-5-15(12)26-17)23-24-13(8-19)16(20)21/h2-7,23H,1H3,(H3,20,21)/b24-13+.
What are the key properties of (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide has a molecular weight of 368.78 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172978990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).