N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine

C21H20Cl2N4S2 — CID 58627870

IUPACN-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine
SMILESClc1cc2nc(NCCc3ccc(/N=C4\SC[C@@H]5CCCN45)cc3)sc2cc1Cl
InChIInChI=1S/C21H20Cl2N4S2/c22-16-10-18-19(11-17(16)23)29-20(26-18)24-8-7-13-3-5-14(6-4-13)25-21-27-9-1-2-15(27)12-28-21/h3-6,10-11,15H,1-2,7-9,12H2,(H,24,26)/b25-21-/t15-/m0/s1
InChIKeyLZKWIPOWMKMIDX-RPKJYVOXSA-N
MW463.46 g/mol
LogP6.46
Rot. Bonds5

About N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine

N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine (PubChem CID 58627870) has the molecular formula C21H20Cl2N4S2 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine
PubChem CID58627870
Molecular FormulaC21H20Cl2N4S2
Molecular Weight463.46 g/mol
Exact Mass462.05
IUPAC NameN-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine
SMILESClc1cc2nc(NCCc3ccc(/N=C4\SC[C@@H]5CCCN45)cc3)sc2cc1Cl
InChIInChI=1S/C21H20Cl2N4S2/c22-16-10-18-19(11-17(16)23)29-20(26-18)24-8-7-13-3-5-14(6-4-13)25-21-27-9-1-2-15(27)12-28-21/h3-6,10-11,15H,1-2,7-9,12H2,(H,24,26)/b25-21-/t15-/m0/s1
InChIKeyLZKWIPOWMKMIDX-RPKJYVOXSA-N
XLogP6.46
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine (CID 58627870) is N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine is Clc1cc2nc(NCCc3ccc(/N=C4\SC[C@@H]5CCCN45)cc3)sc2cc1Cl.
What is the InChIKey of N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine?
The InChIKey is LZKWIPOWMKMIDX-RPKJYVOXSA-N. The full InChI is InChI=1S/C21H20Cl2N4S2/c22-16-10-18-19(11-17(16)23)29-20(26-18)24-8-7-13-3-5-14(6-4-13)25-21-27-9-1-2-15(27)12-28-21/h3-6,10-11,15H,1-2,7-9,12H2,(H,24,26)/b25-21-/t15-/m0/s1.
What are the key properties of N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine?
N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine has a molecular weight of 463.46 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[(7aS)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-ylidene]amino]phenyl]ethyl]-5,6-dichloro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58627870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).